Structure Database (LMSD)

Systematic Name
3β,12α-hydroxyergosta-7,24(28)-diene
Synonyms
LM ID
LMST01031283
Formula
C28H46O2
Exact Mass
Calculate m/z
414.34978
Sum Composition
ST 28:2;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Lasiodiplodia pseudotheobromae (#466954)
Dothideomycetes (#147541)
Four undescribed ergostane-type steroids from Lasiodiplodia pseudotheobromae and their neuroprotective activity.,
Phytochemistry, 2022
Pubmed ID: 35643122

String Representations

InChiKey (Click to copy)
MJZWRDOLHZAYBD-UKOHUJIGSA-N
InChi (Click to copy)
InChI=1S/C28H46O2/c1-17(2)18(3)7-8-19(4)23-11-12-24-22-10-9-20-15-21(29)13-14-27(20,5)25(22)16-26(30)28(23,24)6/h10,17,19-21,23-26,29-30H,3,7-9,11-16H2,1-2,4-6H3/t19-,20+,21+,23-,24+,25+,26+,27+,28-/m1/s1
SMILES (Click to copy)
C12=CC[C@@]3([H])C[C@@H](O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(=C)C(C)C)CC[C@@]21[H]

Other Databases

PubChem CID
170989712

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 455.82
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 7.10
Molar Refractivity 125.99

Admin

Created at
7th Jul 2022
Updated at
7th Jul 2022